5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide

C20H38N2O4S2 — CID 159072571

IUPAC5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide
SMILESCNC(=O)CCOCCOCCNC(=O)CCCCC1CCSC(C)C(C)S1
InChIInChI=1S/C20H38N2O4S2/c1-16-17(2)28-18(9-15-27-16)6-4-5-7-20(24)22-10-12-26-14-13-25-11-8-19(23)21-3/h16-18H,4-15H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyJZVUBUFWWKNDCU-UHFFFAOYSA-N
MW434.67 g/mol
LogP2.85
Rot. Bonds14

About 5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide

5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide (PubChem CID 159072571) has the molecular formula C20H38N2O4S2 and a molecular weight of 434.67 g/mol. Its IUPAC name is 5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

Compound Name5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide
PubChem CID159072571
Molecular FormulaC20H38N2O4S2
Molecular Weight434.67 g/mol
Exact Mass434.23
IUPAC Name5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide
SMILESCNC(=O)CCOCCOCCNC(=O)CCCCC1CCSC(C)C(C)S1
InChIInChI=1S/C20H38N2O4S2/c1-16-17(2)28-18(9-15-27-16)6-4-5-7-20(24)22-10-12-26-14-13-25-11-8-19(23)21-3/h16-18H,4-15H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyJZVUBUFWWKNDCU-UHFFFAOYSA-N
XLogP2.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.67
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(3R)-dithiolan-3-yl]-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 99737286
5-(dithiolan-3-yl)-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 91757887
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 77078205
2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethylcarbamic acid
CID 154463574
N-[2-(2-aminoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 118421599
2-[2-[2-[2-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 165344082
3-[(1R,8S)-9-bicyclo[6.1.0]non-4-ynyl]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 134575563
N-methyl-N'-[2-(2-propoxyethoxy)ethyl]pentanediamide
CID 176584959
N-methyl-3-[2-[2-(propanoylamino)ethoxy]ethoxy]propanamide
CID 163393368
4-[iodo(methyl)amino]-N-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 155261158
N-[2-(2-azidoethoxy)ethyl]-5-(dithiolan-3-yl)pentanamide
CID 138655599
2-[2-[[4-[2-[5-(dithiolan-3-yl)pentanoylamino]ethoxy]-4-oxobutanoyl]amino]ethoxy]ethyl 7-(2-hydroxyethoxy)-4-oxoheptanoate
CID 160697150

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide?
The IUPAC name of 5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide (CID 159072571) is 5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide.
What is the SMILES notation for 5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide?
The canonical SMILES for 5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide is CNC(=O)CCOCCOCCNC(=O)CCCCC1CCSC(C)C(C)S1.
What is the InChIKey of 5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide?
The InChIKey is JZVUBUFWWKNDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2O4S2/c1-16-17(2)28-18(9-15-27-16)6-4-5-7-20(24)22-10-12-26-14-13-25-11-8-19(23)21-3/h16-18H,4-15H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of 5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide?
5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide has a molecular weight of 434.67 g/mol, XLogP of 2.85, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethyl-1,4-dithiepan-5-yl)-N-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 159072571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).